Publications

Specific software packages that these papers have involved are denoted by Software Name in front of the citation.

Note that my contribution to these packages varies from “nearly everything” to “supervised student developer” to “literally nothing”. In most cases, the relevant version control system will give you all the details, if you’re interested.

RDM Theory

J. R. Hammond and D. A. Mazziotti, Bulletin of the American Physical Society52 (1) (March 2007).
Variational reduced-rensity-matrix theory applied to the hubbard model. (This was first reported results on the 2D Hubbard model, which been the subject of ongoing interest (e.g. by http://prl.aps.org/abstract/PRL/v108/i21/e213001, http://prl.aps.org/abstract/PRL/v108/i20/e200404, and http://arxiv.org/abs/1207.4847).)

Projects

Active

Standards activities: Programming parallel computers should be vendor-agnostic. MPI Forum, OpenMP, and OpenSHMEM are of primary interest right now.

Parallel Research Kernels - Rob van der Wijngaart and Tim Mattson developed a set of parallel kernels, which are currently being used for programming models research.

NWChem - I developed the coupled-cluster response property capability, among other features, during graduate school. Static partitioning (load-balancing), threading, vectorization and accelerator integrations for NWChem are currently under investigation.

ARMCI-MPI - Jim Dinan developed a portable, high-performance implementation of ARMCI using MPI-2 RMA. I wrote the MPI-3 implementation and maintain the project.

BG/Q ESP - Robert, Curt, Ed and I have a Blue Gene/Q Early Science Program project entitled ‘‘Accurate Numerical Simulations of Chemical Phenomena Involved in Energy Production and Storage with MADNESS and MPQC.’’

GPU-CC - Eugene DePrince developed a coupled-cluster code for GPUs with help from me. This code is now part of PSI4. This project belongs to Eugene now although I’m still making use of lessons learned from it.

TAU-ARMCI - I contributed to the development of TAU profiling capability for the ARMCI communication library. This was a joint project with Sriram Krisnamoorthy and the [Sameer Shende] (http://ix.cs.uoregon.edu/~sameer/) that is now complete.

CECC - Chemistry Exascale Codesign Center. If this project had been funded, I never would have left DOE.